Effect of temperature on rate of the spin-forbidden transition in uracil and thymine
The intersystem crossing rates of uracil and thymine molecules in interaction with the heat bath were studied by means of the ab initio methods. The rates were calculated employing the time-dependent approach based on the correlation function. The normal modes of the singlet and triplet electroni...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2013-01-01
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| Series: | Journal of the Serbian Chemical Society |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391200066E.pdf |
| _version_ | 1818258284821348352 |
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| author | Etinski Mihajlo |
| author_facet | Etinski Mihajlo |
| author_sort | Etinski Mihajlo |
| collection | DOAJ |
| description | The intersystem crossing rates of uracil and thymine molecules in interaction with the heat bath were studied by means of the ab initio methods. The rates were calculated employing the time-dependent approach based on the correlation function. The normal modes of the singlet and triplet electronic states were related by the Duschinsky transformation. The correlation function was calculated using the Condon approximation for the spin-orbit matrix element and harmonic approximation for the nuclear motion. The excess vibrational energy in the initial singlet excited electronic state decreases the rate of the triplet formation in uracil and thymine. This decrease is more pronounced for uracil. Also, it was found that the change of the adiabatic energy gap can significantly modify the rate of the triplet formation. |
| first_indexed | 2024-12-12T17:57:06Z |
| format | Article |
| id | doaj.art-9bc93ea0ed884fa685d004f1f583b111 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 |
| language | English |
| last_indexed | 2024-12-12T17:57:06Z |
| publishDate | 2013-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-9bc93ea0ed884fa685d004f1f583b1112022-12-22T00:16:41ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51392013-01-01781657310.2298/JSC120618066EEffect of temperature on rate of the spin-forbidden transition in uracil and thymineEtinski MihajloThe intersystem crossing rates of uracil and thymine molecules in interaction with the heat bath were studied by means of the ab initio methods. The rates were calculated employing the time-dependent approach based on the correlation function. The normal modes of the singlet and triplet electronic states were related by the Duschinsky transformation. The correlation function was calculated using the Condon approximation for the spin-orbit matrix element and harmonic approximation for the nuclear motion. The excess vibrational energy in the initial singlet excited electronic state decreases the rate of the triplet formation in uracil and thymine. This decrease is more pronounced for uracil. Also, it was found that the change of the adiabatic energy gap can significantly modify the rate of the triplet formation.http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391200066E.pdfexcited statesintersystem crossingcorrelation function |
| spellingShingle | Etinski Mihajlo Effect of temperature on rate of the spin-forbidden transition in uracil and thymine Journal of the Serbian Chemical Society excited states intersystem crossing correlation function |
| title | Effect of temperature on rate of the spin-forbidden transition in uracil and thymine |
| title_full | Effect of temperature on rate of the spin-forbidden transition in uracil and thymine |
| title_fullStr | Effect of temperature on rate of the spin-forbidden transition in uracil and thymine |
| title_full_unstemmed | Effect of temperature on rate of the spin-forbidden transition in uracil and thymine |
| title_short | Effect of temperature on rate of the spin-forbidden transition in uracil and thymine |
| title_sort | effect of temperature on rate of the spin forbidden transition in uracil and thymine |
| topic | excited states intersystem crossing correlation function |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391200066E.pdf |
| work_keys_str_mv | AT etinskimihajlo effectoftemperatureonrateofthespinforbiddentransitioninuracilandthymine |